MMsINC Database Search


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MMsINC code: MMs02395197

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1c2c(ccc1\C=N/Nc1ccncc1)cccc2

InChI:

InChI=1/C15H12N4/c1-2-4-15-12(3-1)5-6-14(18-15)11-17-19-13-7-9-16-10-8-13/h1-11H,(H,16,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4548 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -2.49023	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.00618668	Sterimol/B1: 2.28302	Sterimol/B2: 2.57447	Sterimol/B3: 3.13114
Sterimol/B4: 7.06875	Sterimol/L: 14.3301

Surface and Volume Properties
Accessible surface: 463.141	Positive charged surface: 297.136	Negative charged surface: 161.71	Volume: 243.25
Hydrophobic surface: 390.187	Hydrophilic surface: 72.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.